REMARK Name = BDB013507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.946 -1.218 -0.074 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.336 -0.834 0.351 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.478 -1.023 -0.455 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -1.327 -1.637 -1.718 0.00 0.00 +0.059 A ATOM 5 C LIG 1 -0.043 -2.033 -2.133 0.00 0.00 +0.013 A ATOM 6 C LIG 1 1.076 -1.829 -1.324 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.503 -1.873 -2.638 0.00 0.00 +0.418 C ATOM 8 F LIG 1 -2.187 -2.512 -3.796 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -3.474 -2.627 -2.050 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -3.111 -0.711 -3.007 0.00 0.00 -0.166 F ENDBRANCH 4 7 BRANCH 1 11 ATOM 11 C LIG 1 2.144 -0.997 0.847 0.00 0.00 +0.060 C BRANCH 11 16 ATOM 12 N LIG 1 6.610 1.199 -1.853 0.00 0.00 -0.244 N ATOM 13 C LIG 1 5.685 0.432 -1.197 0.00 0.00 +0.089 A ATOM 14 C LIG 1 4.629 1.309 -0.998 0.00 0.00 +0.116 A ATOM 15 C LIG 1 3.454 0.885 -0.334 0.00 0.00 -0.017 A ATOM 16 C LIG 1 3.398 -0.472 0.124 0.00 0.00 -0.034 A ATOM 17 C LIG 1 4.502 -1.318 -0.111 0.00 0.00 +0.007 A ATOM 18 C LIG 1 2.322 1.854 -0.122 0.00 0.00 +0.046 C ATOM 19 N LIG 1 4.955 2.535 -1.526 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 5.661 -0.891 -0.769 0.00 0.00 +0.030 A ATOM 21 N LIG 1 6.173 2.456 -2.045 0.00 0.00 -0.065 NA BRANCH 12 23 ATOM 22 C LIG 1 8.985 0.929 -1.269 0.00 0.00 +0.029 C ATOM 23 C LIG 1 7.914 0.810 -2.338 0.00 0.00 +0.142 C ENDBRANCH 12 23 ENDBRANCH 11 16 BRANCH 11 24 ATOM 24 C LIG 1 2.317 -2.164 1.843 0.00 0.00 +0.133 C BRANCH 24 25 ATOM 25 C LIG 1 2.253 -3.557 1.257 0.00 0.00 +0.306 C ATOM 26 O LIG 1 3.232 -4.194 0.896 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 1.004 -4.067 1.181 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 0.301 -3.440 1.440 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 1 11 BRANCH 3 29 ATOM 29 C LIG 1 -2.828 -0.578 0.087 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 N LIG 1 -2.801 0.825 0.530 0.00 0.00 -0.169 NA ATOM 31 S LIG 1 -3.119 1.171 2.148 0.00 0.00 +0.065 S ATOM 32 O LIG 1 -2.762 2.547 2.411 0.00 0.00 -0.153 OA ATOM 33 O LIG 1 -2.530 0.098 2.928 0.00 0.00 -0.153 OA ATOM 34 C LIG 1 -4.870 1.022 2.251 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -5.683 1.839 1.474 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -7.069 1.784 1.636 0.00 0.00 +0.047 A ATOM 37 C LIG 1 -7.638 0.876 2.529 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -6.821 0.036 3.283 0.00 0.00 +0.002 A ATOM 39 O LIG 1 -5.207 2.756 0.584 0.00 0.00 -0.486 OA ATOM 40 C LIG 1 -4.628 2.211 -0.615 0.00 0.00 +0.186 C ATOM 41 C LIG 1 -5.489 1.147 -1.302 0.00 0.00 +0.053 C ATOM 42 C LIG 1 -5.434 0.112 3.153 0.00 0.00 +0.032 A ATOM 43 C LIG 1 -3.134 1.857 -0.478 0.00 0.00 +0.154 C ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 9